edeprince3 / v2rdm_casscfLinks
A variational 2-RDM-driven CASSCF plugin to Psi4
☆11Updated 4 years ago
Alternatives and similar repositories for v2rdm_casscf
Users that are interested in v2rdm_casscf are comparing it to the libraries listed below
Sorting:
- Python implementation of electronic structure theories for simulating spectroscopic properties☆19Updated this week
- CCT3: A PSI4 plugin which performs active-space coupled-cluster CCSDt calculations and which can determine non-iterative corrections to C…☆13Updated 2 years ago
- Pythonic electronic structure theory.☆23Updated last week
- Realtime Extensions to PySCF (TDDFT etc.)☆11Updated 8 years ago
- Automatic MR based on PySCF☆16Updated last week
- systematic molecular fragmentation by annihilation☆11Updated 6 years ago
- SOC integrals generator with atomic mean field approximation☆10Updated 6 months ago
- MRH's research code☆25Updated last week
- n2v: Density-to-potential Inversion Suite☆24Updated 3 years ago
- ☆13Updated 2 weeks ago
- The Cornell-Holland Ab-initio Materials Package (CHAMP) is a quantum Monte Carlo suite of programs for electronic structure calculations …☆20Updated last week
- Donostia Natural Orbital Functional Software☆22Updated 2 weeks ago
- The release-only repository of the subsystem focused quantum chemistry code Serenity☆45Updated 9 months ago
- adcc: Seamlessly connect your program to ADC☆38Updated last week
- QuAcK: a software for emerging quantum electronic structure methods☆30Updated last week
- An open-source library for reduced-density matrix-based analysis and computation☆20Updated 2 years ago
- Crawford's Quantum Chemistry Exercises by Python approach☆32Updated 3 years ago
- pyscf-forge is a staging ground for code that may be suitable for pyscf-core☆43Updated 2 weeks ago
- Library for local orbital scaling correction (LOSC).☆17Updated last year
- A PSI4 plugin for X-ray absorption spectra (XPS, NEXAFS, PP-NEXAFS)☆11Updated last year
- Python interface for Q-Chem☆24Updated 4 months ago
- Arrow - Fast Semistochastic Heat Bath Configuration Interaction Solver (SHCI)☆34Updated 3 months ago
- Python-based Fermi-Löwdin orbital self-interaction-correction☆23Updated 3 years ago
- Repository for PseudopotentialLibrary.org website and database☆15Updated 4 months ago
- ☆12Updated 11 months ago
- A Python package for wave function-based quantum embedding☆37Updated 2 weeks ago
- An open source program for the description of metastable electronic states in molecules.☆23Updated 9 months ago
- Reusable DFT Grids for the Masses☆19Updated 4 months ago
- Correlation consistent Gaussian basis sets for solids☆25Updated 8 months ago
- A C++ library for the efficient evaluation of integrals over effective core potentials.☆28Updated last year